#! /bin/bash
#PBS -l mppwidth=1
#PBS -l mppdepth=1
#PBS -l mppnppn=1
####PBS -j oe
#PBS -A nn4700k
#PBS -N "gmx"
#PBS -r n

# make sure we are in the right directory in case writing files
cd $WORKDIR || exit 111

module load gromacs

grompp=grompp_mpi
mdrun=mdrun_mpi

aprun -B $grompp -f dynamic.mdp -c equilibration.gro -p system.top -maxwarn 10 -o dynamic.tpr -t equilibration.trr